XKA

[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

Created:2017-01-10
Last modified:  2017-03-15

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count5
Bond Count53
Aromatic Bond Count16
2D diagram of XKA
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Chemical Component Summary

Name[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
Systematic Name (OpenEye OEToolkits)[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
FormulaC18 H19 N5 O6 S2
Molecular Weight465.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4
SMILESOpenEye OEToolkits2.0.6Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C(C(C(O4)CO)O)O)O
Canonical SMILESCACTVS3.385 Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn4
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI1.03 InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1
InChIKeyInChI1.03 FESQRGIJCSQMRT-UFMGXSJKSA-N

Related Resource References

Resource NameReference
PubChem 71746042
ChEMBL CHEMBL2398609